Natural Product: ENC003773

NPs Basic Information

Download MOL File
Name
(3R,4R,5S,7R,9S,10R,13R,16S,17S,19R,23S,30S)-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[23.2.2.13,10.04,9.012,16.019,23.017,30]triaconta-1(28),11,14,25(29),26-pentaene-18,20,22-trione
Molecular Formula C34H41NO4
IUPAC Name*
(3R,4R,5S,7R,9S,10R,13R,16S,17S,19R,23S,30S)-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[23.2.2.13,10.04,9.012,16.019,23.017,30]triaconta-1(28),11,14,25(29),26-pentaene-18,20,22-trione
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@@H]3[C@@H]4[C@@H]2OC5=CC=C(C[C@H]6[C@H](C(=O)[C@@H]4[C@@]7(C=C([C@H](C7=C3C)C)C)C)C(=O)NC6=O)C=C5)C
InChI
InChI=1S/C34H41NO4/c1-15-11-16(2)24-22(12-15)25-19(5)28-18(4)17(3)14-34(28,6)29-27(25)31(24)39-21-9-7-20(8-10-21)13-23-26(30(29)36)33(38)35-32(23)37/h7-10,14-16,18,22-27,29,31H,11-13H2,1-6H3,(H,35,37,38)/t15-,16+,18-,22-,23+,24-,25-,26-,27+,29-,31-,34-/m1/s1
InChIKey
UKJXAQYJWFBJPH-LVMWVYCESA-N
Synonyms
Phomapyrrolidone B
CAS NA
PubChem CID 139588045
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Prostaglandins and relate

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 527.7 ALogp: 5.6
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 72.5 Aromatic Rings: 8
Heavy Atoms: 39 QED Weighted: 0.266

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.18 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0.903 Pgp-substrate: 0.985
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 100.27%
Volume Distribution (VD): 3.473 Fu: 1.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.087 CYP1A2-substrate: 0.483
CYP2C19-inhibitor: 0.72 CYP2C19-substrate: 0.466
CYP2C9-inhibitor: 0.676 CYP2C9-substrate: 0.759
CYP2D6-inhibitor: 0.751 CYP2D6-substrate: 0.394
CYP3A4-inhibitor: 0.834 CYP3A4-substrate: 0.65

ADMET: Excretion

Clearance (CL): 13.457 Half-life (T1/2): 0.007

ADMET: Toxicity

hERG Blockers: 0.154 Human Hepatotoxicity (H-HT): 0.938
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.919 Maximum Recommended Daily Dose: 0.951
Skin Sensitization: 0.057 Carcinogencity: 0.069
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.954
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003240 1.000 D07DIM 0.232
ENC003606 0.672 D06XZW 0.220
ENC005366 0.672 D03LJR 0.218
ENC003503 0.591 D09HNR 0.215
ENC005365 0.484 D01UBX 0.214
ENC005770 0.447 D0TG7I 0.213
ENC005769 0.437 D0VA0I 0.213
ENC005320 0.426 D0FX2Q 0.211
ENC003349 0.425 D0K3QS 0.210
ENC005766 0.418 D0V7WS 0.206
*Note: the compound similarity was calculated by RDKIT.